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Ultrafast calculation of diffuse scattering from atomistic models.

Joseph A M Paddison¹

¹Churchill College, University of Cambridge, Storey's Way, Cambridge CB3 0DS, United Kingdom.

Acta Crystallographica. Section A, Foundations and Advances

|December 22, 2018

Summary

This summary is machine-generated.

Researchers developed a new ultrafast method for calculating atomistic diffuse scattering patterns. This approach significantly accelerates modeling of crystalline material disorder, making large-scale data analysis practical.

Keywords:

Monte Carlo simulation diffuse scattering disorder

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Area of Science:

Materials Science
Crystallography
Computational Physics

Background:

Diffuse scattering provides insights into disorder in crystalline materials.
Atomistic modeling techniques like Monte Carlo and molecular dynamics are used.
Current diffuse scattering calculation algorithms are too slow for large datasets.

Purpose of the Study:

To develop an ultrafast approach for calculating atomistic diffuse-scattering patterns.
To enable practical refinement of atomistic models to large diffuse-scattering volumes.

Main Methods:

Utilized the fast Fourier transform (FFT) algorithm for rapid calculations.
Implemented a sampling theory-based method to reduce high-frequency noise.
Benchmarked algorithms using compositional, magnetic, and displacive disorder models.

Main Results:

Demonstrated that FFT can be used for rapid diffuse-scattering calculations.
Achieved acceleration factors of at least 10².
Enabled practical refinement of atomistic models to large diffuse-scattering volumes.

Conclusions:

The new ultrafast algorithms make atomistic diffuse-scattering calculations practical for large datasets.
This advancement facilitates detailed studies of disorder in crystalline materials.
The method is applicable to various types of disorder, including compositional, magnetic, and displacive.